GENERAL INFO

Title: etaconazole_RS_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432396
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15Cl2N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1777.94484935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4768 2.3393 -2.0597 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2532 -137.5913 -130.2946 -8.6050 4.6248 -5.4018

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Energies

Energy Value Units
SCF Done: -1777.94484935 Eh
Zero-point correction 0.277774 Eh
Thermal correction to Energy 0.296898 Eh
Thermal correction to Enthalpy 0.297842 Eh
Thermal correction to Gibbs Free Energy 0.227568 Eh
Sum of electronic and zero-point Energies -1777.667076 Eh
Sum of electronic and thermal Energies -1777.647951 Eh
Sum of electronic and thermal Enthalpies -1777.647007 Eh
Sum of electronic and thermal Free Energies -1777.717282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4768 2.3393 -2.0597 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2532 -137.5913 -130.2946 -8.6050 4.6248 -5.4018

JOB |

Energies

Energy Value Units
SCF Done: -1777.94484935 Eh

Energy Value Units
HF -1777.9448493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4768 2.3393 -2.0597 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2532 -137.5913 -130.2946 -8.6050 4.6248 -5.4018

JOB |

Energies

Energy Value Units
SCF Done: -1777.94484935 Eh

Energy Value Units
HF -1777.9448493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4768 2.3393 -2.0597 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2532 -137.5913 -130.2946 -8.6050 4.6248 -5.4018

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1778.01348365 Eh

Energy Value Units
HF -1778.0134837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4204 2.2652 -2.0052 3.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9372 -137.1203 -130.1699 -8.4593 4.4152 -5.2568

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